Ethyl 7-Bromo-5-fluoroindole-2-carboxylate - CAS 396076-60-1

Catalog:	BB024054
Product Name:	Ethyl 7-Bromo-5-fluoroindole-2-carboxylate
CAS:	396076-60-1
Synonyms:	7-bromo-5-fluoro-1H-indole-2-carboxylic acid ethyl ester; ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 7-bromo-5-fluoro-1H-indole-2-carboxylate
Description:	Ethyl 7-Bromo-5-fluoroindole-2-carboxylate (CAS# 396076-60-1) is a useful research chemical.
Molecular Weight:	286.10
Molecular Formula:	C11H9BrFNO2
Canonical SMILES:	CCOC(=O)C1=CC2=CC(=CC(=C2N1)Br)F
InChI:	InChI=1S/C11H9BrFNO2/c1-2-16-11(15)9-4-6-3-7(13)5-8(12)10(6)14-9/h3-5,14H,2H2,1H3
InChI Key:	ZAUJOWOCPLOJNM-UHFFFAOYSA-N
LogP:	3.24620

Publication Number	Title	Priority Date
WO-2021163254-A1	Heterocyclic pad4 inhibitors	20200212
WO-2020033784-A1	Transglutaminase 2 (tg2) inhibitors	20180810
TW-202023553-A	Transglutaminase 2 (tg2) inhibitors	20180810
AU-2019318543-A1	Transglutaminase 2 (TG2) inhibitors	20180810
CN-112789040-A	Transglutaminase 2(TG2) inhibitors	20180810

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Complexity:	277
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	284.98007
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	284.98007
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4